[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate

C19H24FNO5S2 — CID 3573789

IUPAC[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FNO5S2/c1-15(2)12-13-21(28(24,25)19-10-6-17(20)7-11-19)14-16-4-8-18(9-5-16)26-27(3,22)23/h4-11,15H,12-14H2,1-3H3
InChIKeyNCXVUACBQRGOLW-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.40
Rot. Bonds9

About [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate

[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3573789) has the molecular formula C19H24FNO5S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3573789
Molecular FormulaC19H24FNO5S2
Molecular Weight429.54 g/mol
Exact Mass429.11
IUPAC Name[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FNO5S2/c1-15(2)12-13-21(28(24,25)19-10-6-17(20)7-11-19)14-16-4-8-18(9-5-16)26-27(3,22)23/h4-11,15H,12-14H2,1-3H3
InChIKeyNCXVUACBQRGOLW-UHFFFAOYSA-N
XLogP3.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 56611539
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3427654
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 4530183
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 3294592
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
N-[2-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118526818
[1-[5-[(4-fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
CID 118526921
4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
CID 25472305
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate (CID 3573789) is [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate is CC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is NCXVUACBQRGOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5S2/c1-15(2)12-13-21(28(24,25)19-10-6-17(20)7-11-19)14-16-4-8-18(9-5-16)26-27(3,22)23/h4-11,15H,12-14H2,1-3H3.
What are the key properties of [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 429.54 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3573789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).